return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for ONONO (Nitrosyl nitrite)

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1638 -102 A1 1740  
2 A1 870 -103 A1 974  
3 A1 358 -37 A1 395  
4 A1 181        
5 A2 203 -7 A2 210  
6 B1 113 -27 B1 140  
7 B2 1581 -116 B2 1697  
8 B2 593 -112 B2 705  
9 B2 455 75 B2 380  
The calculated vibrational frequencies were scaled by 0.9862

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.